8-{[2-(5-methylfuran-2-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 775448
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(c3oc(cc3)C)cccc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-6-7-17(25-13)15-5-3-2-4-14(15)11-21-8-9-22-16(12-21)19(24)20-10-18(22)23/h2-7,16H,8-12H2,1H3,(H,20,24)
• InChIKey: HRVNNRWRFYJGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(5-methylfuran-2-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{[2-(5-methylfuran-2-yl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[2-(5-methyl-2-furyl)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.53
• LOG S: -3.83
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 93.5885 cm^3
• Polarizability: 37.120304 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.205956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95805603
• LogD (pH = 7.4): 0.5068252
• Log P: 0.7036919